LAMMPS (17 Feb 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
# 3d soft repulsive particles

units           real
atom_style      atomic

lattice         fcc 5.0 origin 0.1 0.1 0.1
Lattice spacing in x,y,z = 5 5 5
region          box block -5 5 -5 5 -5 5
create_box      2 box
Created orthogonal box = (-25 -25 -25) to (25 25 25)
  1 by 2 by 2 MPI processor grid
create_atoms    1 box
Created 4000 atoms
  using lattice units in orthogonal box = (-25 -25 -25) to (25 25 25)
  create_atoms CPU = 0.000 seconds
set type 1 type/ratio 2 0.5 424662346
Setting atom values ...
  2000 settings made for type/ratio
mass            * 1.0

velocity        all create 3.0 87287

pair_style      python 9.0
pair_coeff      * * py_pot.Harmonic A B

neighbor        1.0 bin
neigh_modify    every 2 delay 4 check yes

fix             1 all nve

thermo          50
run             250 post no
  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 2 steps, delay 4 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair python, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.225 | 3.225 | 3.225 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            3    423843.22            0    423878.98     249277.9 
      50    79.665061    422928.03            0    423877.66    248995.64 
     100     108.5878    422583.81            0    423878.21    250822.76 
     150    130.90607    422317.45            0    423877.89    251949.08 
     200    120.05458    422447.24            0    423878.33    252105.09 
     250    135.76605    422259.47            0    423877.84    252077.41 
Loop time of 4.70112 on 4 procs for 250 steps with 4000 atoms


write_restart   repulsive.restart
System init for write_restart ...
  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule

clear
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

read_restart    repulsive.restart
Reading restart file ...
  restart file = 17 Feb 2022, LAMMPS = 17 Feb 2022
  restoring atom style atomic from restart
  orthogonal box = (-25 -25 -25) to (25 25 25)
  1 by 2 by 2 MPI processor grid
  pair style python stores no restart info
  4000 atoms
  read_restart CPU = 0.001 seconds

pair_style      python 10.0
pair_coeff      * * py_pot.Harmonic A B

shell rm -f python.dat
pair_write 1 1 1000 rsq 0.1 10.0 python.dat PYTH_A_A
Creating table file python.dat with DATE: 2022-03-18
  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair python, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
pair_write 2 2 1000 rsq 0.1 10.0 python.dat PYTH_B_B
Appending to table file python.dat with DATE: 2022-03-18
  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
pair_write 1 2 1000 rsq 0.1 10.0 python.dat PYTH_A_B
Appending to table file python.dat with DATE: 2022-03-18
  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule

fix             1 all nve

thermo          50
run             250 post no
  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 3.666 | 3.667 | 3.667 Mbytes
Step Temp E_pair E_mol TotEng Press 
     250    135.76605    422259.47            0    423877.84    252077.41 
     300    119.63404    422452.21            0    423878.28    251958.74 
     350    129.35013    422336.12            0       423878    252069.99 
     400    123.04377    422411.48            0    423878.19    252024.23 
     450    126.01375    422375.98            0     423878.1    252019.19 
     500    126.91094    422365.34            0    423878.15    252012.59 
Loop time of 6.20423 on 4 procs for 250 steps with 4000 atoms


clear
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

read_restart    repulsive.restart
Reading restart file ...
  restart file = 17 Feb 2022, LAMMPS = 17 Feb 2022
  restoring atom style atomic from restart
  orthogonal box = (-25 -25 -25) to (25 25 25)
  1 by 2 by 2 MPI processor grid
  pair style python stores no restart info
  4000 atoms
  read_restart CPU = 0.001 seconds

pair_style      harmonic/cut
pair_coeff      1 1 0.2 9.0
pair_coeff      2 2 0.4 9.0

shell rm -f harmonic.dat
pair_write 1 1 1000 rsq 0.1 10.0 harmonic.dat HARM_1_1
Creating table file harmonic.dat with DATE: 2022-03-18
  generated 1 of 1 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 11
  ghost atom cutoff = 11
  binsize = 5.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair harmonic/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
pair_write 2 2 1000 rsq 0.1 10.0 harmonic.dat HARM_2_2
Appending to table file harmonic.dat with DATE: 2022-03-18
  generated 1 of 1 mixed pair_coeff terms from geometric mixing rule
pair_write 1 2 1000 rsq 0.1 10.0 harmonic.dat HARM_1_2
Appending to table file harmonic.dat with DATE: 2022-03-18
  generated 1 of 1 mixed pair_coeff terms from geometric mixing rule

neighbor        1.0 bin
neigh_modify    every 2 delay 4 check yes

fix             1 all nve

thermo          50
run             250 post no
  generated 1 of 1 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 3.227 | 3.227 | 3.229 Mbytes
Step Temp E_pair E_mol TotEng Press 
     250    135.76605    422259.47            0    423877.84    252077.41 
     300    119.63404    422452.21            0    423878.28    251958.74 
     350    129.35013    422336.12            0       423878    252069.99 
     400    123.04377    422411.48            0    423878.19    252024.23 
     450    126.01375    422375.98            0     423878.1    252019.19 
     500    126.91094    422365.34            0    423878.15    252012.59 
Loop time of 0.257048 on 4 procs for 250 steps with 4000 atoms


clear
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

read_restart    repulsive.restart
Reading restart file ...
  restart file = 17 Feb 2022, LAMMPS = 17 Feb 2022
  restoring atom style atomic from restart
  orthogonal box = (-25 -25 -25) to (25 25 25)
  1 by 2 by 2 MPI processor grid
  pair style python stores no restart info
  4000 atoms
  read_restart CPU = 0.000 seconds

pair_style      table spline 1000
pair_coeff      1 1 python.dat PYTH_A_A
Reading pair table potential file python.dat with DATE: 2022-03-18
pair_coeff      1 2 python.dat PYTH_A_B
Reading pair table potential file python.dat with DATE: 2022-03-18
pair_coeff      2 2 python.dat PYTH_B_B
Reading pair table potential file python.dat with DATE: 2022-03-18

neighbor        1.0 bin
neigh_modify    every 2 delay 4 check yes

fix             1 all nve

thermo          50
run             250 post no
  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 2 steps, delay 4 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 11
  ghost atom cutoff = 11
  binsize = 5.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair table, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.257 | 3.257 | 3.257 Mbytes
Step Temp E_pair E_mol TotEng Press 
     250    135.76605    422259.47            0    423877.84    252077.38 
     300    119.63401    422452.21            0    423878.28    251958.73 
     350    129.35009    422336.11            0       423878    252069.98 
     400    123.04383    422411.48            0    423878.19    252024.21 
     450    126.01378    422375.98            0     423878.1    252019.16 
     500    126.91078    422365.34            0    423878.15    252012.57 
Loop time of 0.497624 on 4 procs for 250 steps with 4000 atoms


# remove temporary files
shell rm repulsive.restart harmonic.dat python.dat
Total wall time: 0:00:11
